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Compound Detail

CHEMBL5070835

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O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CNCCN2c2ccn3ncc1c3n2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5070835
Phase Preclinical
Structure Type MOL
InChI Key SHRNMJSKKQHLKT-OAHLLOKOSA-N
6
Targets
8
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
1.07
ALogP
8
HBA
2
HBD
96.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20FN7O2
MW 409.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.85

Activity Summary

IC50 8 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NT-3 growth factor receptor
CHEMBL5608
 IC50 9.7 9.7 0.2 1
BaF3
CHEMBL614524
 IC50 9.22 9.22 0.6 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 8.92 8.92 1.2 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.77 8.37 1.7 3
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.05 7.05 88.9 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.17 5.17 6700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 43.0 mL.min-1.kg-1 Homo sapiens
CL 29.0 mL.min-1.kg-1 Rattus norvegicus
CL 342.0 mL.min-1.kg-1 Mus musculus
CL 74.0 mL.min-1.kg-1 Canis lupus familiaris
Fu 0.36 - Homo sapiens
Fu 0.3 - Rattus norvegicus
Fu 0.28 - Mus musculus
Fu 0.34 - Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NT-3 growth factor receptor IC50 = 0.2 nM 9.7 Inhibition of TrKC (unknown origin) incubated for 120 mins in presence of 33P-AT... 34253025
BaF3 IC50 = 0.6 nM 9.22 Cytotoxicity against mouse BaF3 cells transfected with TrKA assessed as reductio... 34253025
Proto-oncogene tyrosine-protein kinase ROS IC50 = 1.2 nM 8.92 Inhibition of ROS1 (unknown origin) incubated for 120 mins in presence of 33P-AT... 34253025
High affinity nerve growth factor receptor IC50 = 1.7 nM 8.77 Inhibition of TrKA G667C mutant (unknown origin) incubated for 120 mins in prese... 34253025
High affinity nerve growth factor receptor IC50 = 4.9 nM 8.31 Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-AT... 34253025
High affinity nerve growth factor receptor IC50 = 9.4 nM 8.03 Inhibition of TrKA G595R mutant (unknown origin) incubated for 120 mins in prese... 34253025
ALK tyrosine kinase receptor IC50 = 88.9 nM 7.05 Inhibition of ALK (unknown origin) incubated for 120 mins in presence of 33P-ATP 34253025
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6700.0 nM 5.17 Inhibition of human ERG 34253025

Literature References

PubMed DOI Target Context # Activities
34253025 10.1021/acs.jmedchem.1c00712 ADMET 10
34253025 10.1021/acs.jmedchem.1c00712 High affinity nerve growth factor receptor 3
34253025 10.1021/acs.jmedchem.1c00712 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34253025 10.1021/acs.jmedchem.1c00712 NT-3 growth factor receptor 1
34253025 10.1021/acs.jmedchem.1c00712 ALK tyrosine kinase receptor 1
34253025 10.1021/acs.jmedchem.1c00712 Proto-oncogene tyrosine-protein kinase ROS 1
34253025 10.1021/acs.jmedchem.1c00712 BaF3 1

Data from ChEMBL 36 via Core Engine